MGLTools2-1.1 RC1

  • installation instructions

  • installation instructions

  • installation instructions
  • Installed programs:

  • pythonsh: a shell to run the self-contained python 2.7 interpreter shipped with MGLTools2.
  • pmv2 : a general purpose molecular visualization program.
  • agfr : a command line program for computing grids and translational points for AutoDockFR.
  • adfr : a command line program for running AutoDockFR to dock flexible ligands into receptors with specific flexibility.
  • autosite: a command line program for running AutoSite to identify and characterizez binding pockets in proteins.
  • agfrgui : a graphical user interface for agfr.
  • about : a command line program for inspecting target files (.trg) generated by agfr, and docking result object files (.dro) generated by adfr.

  • Tutorials:

  • The tutorials below assume that the MGLtools2 bin folder is in your path.
  • Execute the following command on Linux:
  •     bash:   export PATH=${PATH}:$WHERE_YOU_INSTALLED/MGLTools2-1.1/bin
  •     csh:     setenv PATH ${PATH}:$WHERE_YOU_INSTALLED/MGLTools2-1.1/bin
  • On Mac OSX:
  •     bash:   export PATH=${PATH}:/Users/Shared/MGLTools2/1.1/bin
  •     csh:     setenv PATH ${PATH}:/Users/Shared/MGLTools2/1.1/bin

  • Dowload and unzip the data for the tutorials. This will create "mgltools2_tutorial_data" folder.
  • Command Line tutorials:

       Use Case 1: rigid receptor

       Use Case 2: receptor with flexible side chains

       Use Case 3: covalent ligand with rigid receptor

    Graphical User Interface tutorial:

        AGFRGUI ( HTML, PDF )

    Copyright  Sanner Laboratory and TSRI 2016